4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine

C23H30F2N4S — CID 142562985

IUPAC4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine
SMILESCC1=CCCC(C)(c2ccc3cnc(NN4CCC(NCC(F)F)CC4)cc3c2)S1
InChIInChI=1S/C23H30F2N4S/c1-16-4-3-9-23(2,30-16)19-6-5-17-14-27-22(13-18(17)12-19)28-29-10-7-20(8-11-29)26-15-21(24)25/h4-6,12-14,20-21,26H,3,7-11,15H2,1-2H3,(H,27,28)
InChIKeyMRNSWXMRAGBIQS-UHFFFAOYSA-N
MW432.58 g/mol
LogP5.53
Rot. Bonds6

About 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine

4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine (PubChem CID 142562985) has the molecular formula C23H30F2N4S and a molecular weight of 432.58 g/mol. Its IUPAC name is 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine
PubChem CID142562985
Molecular FormulaC23H30F2N4S
Molecular Weight432.58 g/mol
Exact Mass432.22
IUPAC Name4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine
SMILESCC1=CCCC(C)(c2ccc3cnc(NN4CCC(NCC(F)F)CC4)cc3c2)S1
InChIInChI=1S/C23H30F2N4S/c1-16-4-3-9-23(2,30-16)19-6-5-17-14-27-22(13-18(17)12-19)28-29-10-7-20(8-11-29)26-15-21(24)25/h4-6,12-14,20-21,26H,3,7-11,15H2,1-2H3,(H,27,28)
InChIKeyMRNSWXMRAGBIQS-UHFFFAOYSA-N
XLogP5.53
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine
CID 138580127
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
CID 138580286
N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine
CID 142575300
(1R,5S)-3-(2,2-difluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580317
(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580214
4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine
CID 142562747
(1S,5R)-3-(2,2-difluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138586912
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138580180
(1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 138604876
N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
CID 142575437
N-(2,2-difluoroethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83993100
6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
CID 142562972

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine?
The IUPAC name of 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine (CID 142562985) is 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine.
What is the SMILES notation for 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine?
The canonical SMILES for 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine is CC1=CCCC(C)(c2ccc3cnc(NN4CCC(NCC(F)F)CC4)cc3c2)S1.
What is the InChIKey of 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine?
The InChIKey is MRNSWXMRAGBIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4S/c1-16-4-3-9-23(2,30-16)19-6-5-17-14-27-22(13-18(17)12-19)28-29-10-7-20(8-11-29)26-15-21(24)25/h4-6,12-14,20-21,26H,3,7-11,15H2,1-2H3,(H,27,28).
What are the key properties of 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine?
4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine has a molecular weight of 432.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine is sourced from PubChem (CID 142562985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).